(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol

C11H17F3O3 — CID 171813194

IUPAC(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol
SMILESOC/C(=C/COC1CCCCO1)CC(F)(F)F
InChIInChI=1S/C11H17F3O3/c12-11(13,14)7-9(8-15)4-6-17-10-3-1-2-5-16-10/h4,10,15H,1-3,5-8H2/b9-4+
InChIKeyNVCXMBJNWFGFQV-RUDMXATFSA-N
MW254.25 g/mol
LogP2.40
Rot. Bonds5

About (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol

(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol (PubChem CID 171813194) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol
PubChem CID171813194
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol
SMILESOC/C(=C/COC1CCCCO1)CC(F)(F)F
InChIInChI=1S/C11H17F3O3/c12-11(13,14)7-9(8-15)4-6-17-10-3-1-2-5-16-10/h4,10,15H,1-3,5-8H2/b9-4+
InChIKeyNVCXMBJNWFGFQV-RUDMXATFSA-N
XLogP2.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol?
The IUPAC name of (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol (CID 171813194) is (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol.
What is the SMILES notation for (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol?
The canonical SMILES for (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol is OC/C(=C/COC1CCCCO1)CC(F)(F)F.
What is the InChIKey of (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol?
The InChIKey is NVCXMBJNWFGFQV-RUDMXATFSA-N. The full InChI is InChI=1S/C11H17F3O3/c12-11(13,14)7-9(8-15)4-6-17-10-3-1-2-5-16-10/h4,10,15H,1-3,5-8H2/b9-4+.
What are the key properties of (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol?
(E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol has a molecular weight of 254.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(oxan-2-yloxy)-2-(2,2,2-trifluoroethyl)but-2-en-1-ol is sourced from PubChem (CID 171813194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).